(3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine

C9H12N2 — CID 90243508

IUPAC(3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine
SMILES[H]/N=C(/C=C(\C=C)C1CC1)\C=N\[H]
InChIInChI=1S/C9H12N2/c1-2-7(8-3-4-8)5-9(11)6-10/h2,5-6,8,10-11H,1,3-4H2/b7-5+,10-6+,11-9-
InChIKeyFMQCITXJARPUNC-WCODZHKHSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds4

About (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine

(3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine (PubChem CID 90243508) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name(3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine
PubChem CID90243508
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine
SMILES[H]/N=C(/C=C(\C=C)C1CC1)\C=N\[H]
InChIInChI=1S/C9H12N2/c1-2-7(8-3-4-8)5-9(11)6-10/h2,5-6,8,10-11H,1,3-4H2/b7-5+,10-6+,11-9-
InChIKeyFMQCITXJARPUNC-WCODZHKHSA-N
XLogP2.18
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine?
The IUPAC name of (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine (CID 90243508) is (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine.
What is the SMILES notation for (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine?
The canonical SMILES for (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine is [H]/N=C(/C=C(\C=C)C1CC1)\C=N\[H].
What is the InChIKey of (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine?
The InChIKey is FMQCITXJARPUNC-WCODZHKHSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-7(8-3-4-8)5-9(11)6-10/h2,5-6,8,10-11H,1,3-4H2/b7-5+,10-6+,11-9-.
What are the key properties of (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine?
(3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine has a molecular weight of 148.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-cyclopropylhexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 90243508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).